1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol

C22H28N4O4 — CID 45194263

IUPAC1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCN(Cc1cccc(OCC(O)CN2CCOCC2)c1)Cc1ccc2nonc2c1
InChIInChI=1S/C22H28N4O4/c1-25(14-18-5-6-21-22(12-18)24-30-23-21)13-17-3-2-4-20(11-17)29-16-19(27)15-26-7-9-28-10-8-26/h2-6,11-12,19,27H,7-10,13-16H2,1H3
InChIKeyQGDWUCLWYLAJDX-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.93
Rot. Bonds9

About 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol

1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 45194263) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
PubChem CID45194263
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCN(Cc1cccc(OCC(O)CN2CCOCC2)c1)Cc1ccc2nonc2c1
InChIInChI=1S/C22H28N4O4/c1-25(14-18-5-6-21-22(12-18)24-30-23-21)13-17-3-2-4-20(11-17)29-16-19(27)15-26-7-9-28-10-8-26/h2-6,11-12,19,27H,7-10,13-16H2,1H3
InChIKeyQGDWUCLWYLAJDX-UHFFFAOYSA-N
XLogP1.93
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

Ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 16187640
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(4-ethoxybenzyl)piperazin-2-yl]ethanol
CID 16191053
1-(3-(1H-benzo[d][1,2,3]triazol-6-yl)phenoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90248297
US9714221, Example 193
CID 137194206
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(2-ethoxybenzyl)piperazin-2-yl]ethanol
CID 16188380
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(3-methoxybenzyl)piperazin-2-yl]ethanol
CID 16189170
4-(2,1,3-Benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 56909611
(2,1,3-Benzoxadiazol-4-ylmethyl)ethyl({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)amine
CID 45203077
1-(2-{[(2,1,3-Benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol
CID 45229072
2-[4-(2,1,3-Benzoxadiazol-5-ylmethyl)-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol
CID 45238808
(2,1,3-Benzoxadiazol-5-ylmethyl)cyclopropyl(2-ethoxybenzyl)amine
CID 46982305
8-(2,1,3-Benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70772370

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol (CID 45194263) is 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol is CN(Cc1cccc(OCC(O)CN2CCOCC2)c1)Cc1ccc2nonc2c1.
What is the InChIKey of 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is QGDWUCLWYLAJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-25(14-18-5-6-21-22(12-18)24-30-23-21)13-17-3-2-4-20(11-17)29-16-19(27)15-26-7-9-28-10-8-26/h2-6,11-12,19,27H,7-10,13-16H2,1H3.
What are the key properties of 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 412.49 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45194263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).